7-chloro-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)-3H-quinazolin-4-one;hydrochloride

C13H14Cl2N4OS — CID 135891125

IUPAC7-chloro-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)-3H-quinazolin-4-one;hydrochloride
SMILESCl.O=c1[nH]c(CSC2=NCCCN2)nc2cc(Cl)ccc12
InChIInChI=1S/C13H13ClN4OS.ClH/c14-8-2-3-9-10(6-8)17-11(18-12(9)19)7-20-13-15-4-1-5-16-13;/h2-3,6H,1,4-5,7H2,(H,15,16)(H,17,18,19);1H
InChIKeyYMQAEULFODFAFW-UHFFFAOYSA-N
MW345.26 g/mol
LogP2.58
Rot. Bonds2

About 7-chloro-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)-3H-quinazolin-4-one;hydrochloride

7-chloro-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)-3H-quinazolin-4-one;hydrochloride (PubChem CID 135891125) has the molecular formula C13H14Cl2N4OS and a molecular weight of 345.26 g/mol. Its IUPAC name is 7-chloro-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)-3H-quinazolin-4-one;hydrochloride.

Molecular Properties

Compound Name7-chloro-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)-3H-quinazolin-4-one;hydrochloride
PubChem CID135891125
Molecular FormulaC13H14Cl2N4OS
Molecular Weight345.26 g/mol
Exact Mass344.03
IUPAC Name7-chloro-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)-3H-quinazolin-4-one;hydrochloride
SMILESCl.O=c1[nH]c(CSC2=NCCCN2)nc2cc(Cl)ccc12
InChIInChI=1S/C13H13ClN4OS.ClH/c14-8-2-3-9-10(6-8)17-11(18-12(9)19)7-20-13-15-4-1-5-16-13;/h2-3,6H,1,4-5,7H2,(H,15,16)(H,17,18,19);1H
InChIKeyYMQAEULFODFAFW-UHFFFAOYSA-N
XLogP2.58
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-chloro-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)-3H-quinazolin-4-one;hydrochloride with MolForge

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Related Compounds

7-chloro-2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135891129
7-chloro-2-[(3,4-difluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135722556
7-chloro-2-[[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135751289
7-chloro-2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135951727
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl N'-(4-chlorophenyl)carbamimidothioate
CID 135729696
7-chloro-2-[(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135689233
2-(2-aminopropyl)-7-chloro-3H-quinazolin-4-one
CID 136917917
5-phenyl-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 8875362
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135467361
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-[2-(methylamino)-2-oxoethyl]azanium
CID 135751172
7-chloro-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135729929
3-butyl-2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 135737707

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)-3H-quinazolin-4-one;hydrochloride?
The IUPAC name of 7-chloro-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)-3H-quinazolin-4-one;hydrochloride (CID 135891125) is 7-chloro-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)-3H-quinazolin-4-one;hydrochloride.
What is the SMILES notation for 7-chloro-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)-3H-quinazolin-4-one;hydrochloride?
The canonical SMILES for 7-chloro-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)-3H-quinazolin-4-one;hydrochloride is Cl.O=c1[nH]c(CSC2=NCCCN2)nc2cc(Cl)ccc12.
What is the InChIKey of 7-chloro-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)-3H-quinazolin-4-one;hydrochloride?
The InChIKey is YMQAEULFODFAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4OS.ClH/c14-8-2-3-9-10(6-8)17-11(18-12(9)19)7-20-13-15-4-1-5-16-13;/h2-3,6H,1,4-5,7H2,(H,15,16)(H,17,18,19);1H.
What are the key properties of 7-chloro-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)-3H-quinazolin-4-one;hydrochloride?
7-chloro-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)-3H-quinazolin-4-one;hydrochloride has a molecular weight of 345.26 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)-3H-quinazolin-4-one;hydrochloride is sourced from PubChem (CID 135891125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).